6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C7H4F3IN4O — CID 170115409

IUPAC6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)[nH]c(I)nc21
InChIInChI=1S/C7H4F3IN4O/c1-15-4-2(3(14-15)7(8,9)10)5(16)13-6(11)12-4/h1H3,(H,12,13,16)
InChIKeyOAKZSGWMNYRDOB-UHFFFAOYSA-N
MW344.03 g/mol
LogP1.28
Rot. Bonds

About 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 170115409) has the molecular formula C7H4F3IN4O and a molecular weight of 344.03 g/mol. Its IUPAC name is 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID170115409
Molecular FormulaC7H4F3IN4O
Molecular Weight344.03 g/mol
Exact Mass343.94
IUPAC Name6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)[nH]c(I)nc21
InChIInChI=1S/C7H4F3IN4O/c1-15-4-2(3(14-15)7(8,9)10)5(16)13-6(11)12-4/h1H3,(H,12,13,16)
InChIKeyOAKZSGWMNYRDOB-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 170115409) is 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1nc(C(F)(F)F)c2c(=O)[nH]c(I)nc21.
What is the InChIKey of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OAKZSGWMNYRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IN4O/c1-15-4-2(3(14-15)7(8,9)10)5(16)13-6(11)12-4/h1H3,(H,12,13,16).
What are the key properties of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 344.03 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170115409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).